(2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

C21H41N5O11 — CID 131632422

About (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 131632422) has the molecular formula C21H41N5O11 and a molecular weight of 539.58 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 131632422
• Molecular Formula: C21H41N5O11
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.28
• IUPAC Name: (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: CN[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@H]2[C@@H]1O
• InChI: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19+,20-,21+/m1/s1
• InChIKey: XZNUGFQTQHRASN-XYBPCRPQSA-N
• XLogP: -6.95
• TPSA: 283.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	-6.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol (CID 131632422) is (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol is CN[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@H]2[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is XZNUGFQTQHRASN-XYBPCRPQSA-N. The full InChI is InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19+,20-,21+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?

(2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 539.58 g/mol, XLogP of -6.95, 6 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 131632422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).